Molecule card · MolClass #18128

1987166

1987166: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18128
InChIKey: OIWLYBAFTKBSQA-UHFFFAOYSA-N
Canonical SMILES: CC1CCCCN1C(=O)CN3C(=O)N(C(=O)c2c3(ccs2))c4ccc(F)cc4
Standard InChI: InChI=1S/C20H20FN3O3S/c1-13-4-2-3-10-22(13)17(25)12-23-16-9-11-28-18(16)19(26)24(20(23)27)15-7-5-14(21)6-8-15/h5-9,11,13H,2-4,10,12H2,1H3
Stored Murcko scaffold: s1ccc2c1[CH]N([CH]N2C[CH]N3CCCCC3)c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.658; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1987166